5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one

C20H27N3O2 — CID 163700742

IUPAC5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one
SMILESCc1ccc(-c2noc(C3CN(C(=O)CCCC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C20H27N3O2/c1-14-7-9-15(10-8-14)18-21-19(25-22-18)16-12-23(13-16)17(24)6-5-11-20(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3
InChIKeyKATOAOYKBGHOCF-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.19
Rot. Bonds5

About 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one

5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one (PubChem CID 163700742) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one
PubChem CID163700742
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one
SMILESCc1ccc(-c2noc(C3CN(C(=O)CCCC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C20H27N3O2/c1-14-7-9-15(10-8-14)18-21-19(25-22-18)16-12-23(13-16)17(24)6-5-11-20(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3
InChIKeyKATOAOYKBGHOCF-UHFFFAOYSA-N
XLogP4.19
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one with MolForge

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Related Compounds

1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethenamine
CID 154661036
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]hexan-1-one
CID 4037944
1-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]heptan-1-one
CID 7351261
2-(6-methyl-3-pyridinyl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 138024658
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 121095144
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 42760280
4-amino-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 119313771
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 42760296
4-chloro-1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 90508926
6-amino-1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7440074
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 5149726

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one?
The IUPAC name of 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one (CID 163700742) is 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one.
What is the SMILES notation for 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one?
The canonical SMILES for 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one is Cc1ccc(-c2noc(C3CN(C(=O)CCCC(C)(C)C)C3)n2)cc1.
What is the InChIKey of 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one?
The InChIKey is KATOAOYKBGHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-7-9-15(10-8-14)18-21-19(25-22-18)16-12-23(13-16)17(24)6-5-11-20(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3.
What are the key properties of 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one?
5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one has a molecular weight of 341.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]hexan-1-one is sourced from PubChem (CID 163700742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).